X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2FCMakeLists.txt;h=ce3b2645c7449e0c926413c0774efd3090f6b916;hb=1ca20e3fcc1a29c78c91d88906508864f6e37776;hp=78ffb5cd8f9ea6e96169bc381c315f47b108dacd;hpb=b84450bc9384b4f4c17074a1d833b14072abbe84;p=unres.git

diff --git a/source/unres/src_MD/CMakeLists.txt b/source/unres/src_MD/CMakeLists.txt
index 78ffb5c..ce3b264 100644
--- a/source/unres/src_MD/CMakeLists.txt
+++ b/source/unres/src_MD/CMakeLists.txt
@@ -388,19 +388,28 @@ FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE.inp
         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+
 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check.sh
         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} 
         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 )
 
-if(NOT UNRES_WITH_MPI)
- set(prota_unres_energy_output "prota_ENE.out_GB")
- set(fgprocs "1")
-else(NOT UNRES_WITH_MPI)
- set(prota_unres_energy_output "prota_ENE.out_GB000")
- set(fgprocs "2")
-endif(NOT UNRES_WITH_MPI)
-
 #=========================================
 #  test_prota_E0LL2Y.sh
 #=========================================
@@ -408,8 +417,8 @@ endif(NOT UNRES_WITH_MPI)
 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 "#!/bin/sh
 export POT=GB
-export FGPROCS=${fgprocs}
-export PREFIX=prota_ENE
+export FGPROCS=$2
+export PREFIX=$1
 #-----------------------------------------------------------------------------
 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 #-----------------------------------------------------------------------------
@@ -430,7 +439,7 @@ export PATTERN=$DD/patterns.cart
 #-----------------------------------------------------------------------------
 echo CTEST_FULL_OUTPUT
 $UNRES_BIN
-./prota_unres_energy_check.sh ${prota_unres_energy_output}
+./prota_unres_energy_check.sh $1 ${UNRES_BIN}
 ")
 
 #
@@ -453,17 +462,33 @@ if(NOT UNRES_WITH_MPI)
   endif(UNRES_MD_FF STREQUAL "GAB")
  
   if(UNRES_MD_FF STREQUAL "E0LL2Y")
-    add_test(NAME UNRES_MD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh )
+    add_test(NAME UNRES_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
+    add_test(NAME UNRES_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
+    add_test(NAME UNRES_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
+    add_test(NAME UNRES_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
+    add_test(NAME UNRES_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 
 else(NOT UNRES_WITH_MPI)
 
+#  MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
+  if ("${MPI_Fortran_LIBRARIES}"  MATCHES "lam")
+     MESSAGE (STATUS "LAM MPI library detected")
+     set (boot_lam "-boot")
+  else()
+     set (boot_lam "")
+  endif()
+
   if(UNRES_MD_FF STREQUAL "GAB")
-    add_test(NAME UNRES_MD_MPI_Ala10 COMMAND mpiexec -boot ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
+    add_test(NAME UNRES_MD_MPI_Ala10 COMMAND mpiexec ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
   endif(UNRES_MD_FF STREQUAL "GAB")
 
   if(UNRES_MD_FF STREQUAL "E0LL2Y")
-    add_test(NAME UNRES_MD_prota COMMAND mpiexec -boot -np 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh )
+    add_test(NAME UNRES_ENE_prota COMMAND mpiexec ${boot_lam} -np 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 2 )
+    add_test(NAME UNRES_MIN_prota COMMAND mpiexec ${boot_lam} -np 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 2 )
+    add_test(NAME UNRES_MIN_INT COMMAND mpiexec ${boot_lam} -np 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
+    add_test(NAME UNRES_REGULAR COMMAND mpiexec ${boot_lam} -np 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
+    add_test(NAME UNRES_MD_microcanonical COMMAND mpiexec ${boot_lam} -np 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 2 )
   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 
 endif(NOT UNRES_WITH_MPI)